4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid

C15H13BrO3S — CID 115381797

IUPAC4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid
SMILESCOc1cccc(CSc2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C15H13BrO3S/c1-19-12-4-2-3-10(7-12)9-20-14-8-11(16)5-6-13(14)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyRYYUBYALGFQRGX-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.45
Rot. Bonds5

About 4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid

4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid (PubChem CID 115381797) has the molecular formula C15H13BrO3S and a molecular weight of 353.24 g/mol. Its IUPAC name is 4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid
PubChem CID115381797
Molecular FormulaC15H13BrO3S
Molecular Weight353.24 g/mol
Exact Mass351.98
IUPAC Name4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid
SMILESCOc1cccc(CSc2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C15H13BrO3S/c1-19-12-4-2-3-10(7-12)9-20-14-8-11(16)5-6-13(14)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyRYYUBYALGFQRGX-UHFFFAOYSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
CID 114907248
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
1-(4-bromo-2-methylphenyl)-2-(3-methoxyphenyl)ethanone
CID 61078247
2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 859340
2,4-dibromo-N-[(3-methoxyphenyl)methyl]benzamide
CID 103882071
4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382052
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
1-(4-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)ethanone
CID 61079156
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
CID 115982651
6-bromo-3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 24577737

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid (CID 115381797) is 4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid is COc1cccc(CSc2cc(Br)ccc2C(=O)O)c1.
What is the InChIKey of 4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid?
The InChIKey is RYYUBYALGFQRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3S/c1-19-12-4-2-3-10(7-12)9-20-14-8-11(16)5-6-13(14)15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid?
4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid has a molecular weight of 353.24 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 115381797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).